2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine

C11H14FNO2S — CID 117201991

IUPAC2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNCCC1CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C11H14FNO2S/c1-13-5-4-8-7-16(14,15)11-3-2-9(12)6-10(8)11/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyUYTOQGJXAHZLNJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.31
Rot. Bonds3

About 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine

2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (PubChem CID 117201991) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
PubChem CID117201991
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNCCC1CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C11H14FNO2S/c1-13-5-4-8-7-16(14,15)11-3-2-9(12)6-10(8)11/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyUYTOQGJXAHZLNJ-UHFFFAOYSA-N
XLogP1.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 55211905
1-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117201993
(3S)-5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102614
(3R)-5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102406
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 117201994
3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
CID 117201791
(4R)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 28947359
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202013
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
CID 117201606
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
6-fluoro-1,1-dioxo-N-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104759339
3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117202070

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine (CID 117201991) is 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is CNCCC1CS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
The InChIKey is UYTOQGJXAHZLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-13-5-4-8-7-16(14,15)11-3-2-9(12)6-10(8)11/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine?
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine has a molecular weight of 243.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 117201991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).